机器学习和化学测量方法用于使用ATR-FTIR指纹进行53根和根茎中文草药的高通量认证
Xiaoyu Liu1, Xiaokang Liu2, Jiawei Wang2
1School of Chinese Materia Medica, Nanjing University of Chinese Medicine, Nanjing 210023, China; Zhongshan Institute for Drug Discovery, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Zhongshan 582400, China.
概括
这项研究引入了一种新的系统,使用减弱总反射度里埃变换红外光谱学 (ATR-FTIR) 和机器学习来准确识别根和根茎中国草本 (RRCH) 物种,克服它们相似外观所带来的挑战.
科学领域:
- 分析化学 分析化学
- 化学信息学 化学信息学
- 药理学是指药理学,即药理学是指药理学.
背景情况:
- 根和根茎中华草药 (RRCH) 的形态相似性带来了重大识别挑战.
- 准确的鉴定对于确保传统中医药的有效性和安全性至关重要.
研究的目的:
- 为植物学上相似的RRCH开发一个强大的歧视系统.
- 整合减弱总反射度里叶变换红外光谱 (ATR-FTIR) 与先进的机器学习技术进行增强的识别.
主要方法:
- 使用ATR-FTIR获得53种RRCH物种的光谱指纹.
- 应用多式机器学习框架,包括部分最小平方差异分析 (PLS-DA),t分布式静态邻居嵌入 (t-SNE) 和各种优化模型 (SVM,KNN,集体学习).
- 多变量分析和t-SNE预测用于分析化学特征和光谱-植物化学相关性.
主要成果:
- 多变量分析显示了53种RRCH物种中明显的化学分布模式.
- t-SNE预测显示了显著的集群分离,证实了光谱指纹-植物化学组成的相关性.
- 优化的支持矢量机 (SVM) 模型实现了100%的分类准确性,以更快的识别时间优于其他方法.
结论:
- 开发的ATR-FTIR和机器学习混合系统可以实现RRCH的高通量认证.
- 这种方法建立了一个可扩展的框架,用于草药质量标准化和药用材料的智能歧视.
- 该方法提供了通过振动频谱特征关系映射对化学标记物发现的洞察.
相关概念视频
01:03IR Frequency Region: Fingerprint Region
645
IR spectra are divided into two main regions: the diagnostic region and the fingerprint region. The diagnostic region of the spectrum lies above 1500 cm−1. The absorptions resulting from single-bond vibrations of the N–H, C–H, and O–H stretch at higher wavenumbers and appear on the left side of the spectrum. The stretching absorptions of the C≡C and C≡N occur between 2100–2300 cm−1. In contrast, those arising from stretching absorptions of the...
645
01:13Attenuated Total Reflectance (ATR) Infrared Spectroscopy: Overview
234
Attenuated total reflectance (ATR) infrared spectroscopy is a powerful analytical technique used to study the composition of materials. It is widely employed in chemistry, materials science, forensic science, and other fields where sample characterization is required. ATR has several advantages over traditional transmission IR spectroscopy, including the requirement of little to no sample preparation and the ability to analyze a wide range of samples.
The ATR process begins by directing a beam...
The ATR process begins by directing a beam...
234
01:19MALDI-TOF Mass Spectrometry
4.5K
Mass spectrometry is a powerful characterization technique that can identify and separate a wide variety of compounds ranging from chemical to biological entities, based on their mass-to-charge ratio (m/z). The instruments that allow this detection, known as mass spectrometers, have three components: an ion source, a mass analyzer, and a detector. These spectrometers differ based on the nature of their ion source and analyzers.
Matrix-assisted laser desorption ionization (MALDI) is a commonly...
Matrix-assisted laser desorption ionization (MALDI) is a commonly...
4.5K